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<div class="col-xs-11"> <h1 class="mc-text-primary text-break float-left">materialscloud:2024.148</h1> </div> </div> <div class="container-fluid"> <div class="row pt-10"> <div class="col-xs-12 col-md-10"> <div class="row"> <div class="col-xs-1"></div> <div class="col-xs-10"> <h2 class="pre-wrap">High-throughput computation of ab initio Raman spectra for two-dimensional materials</h2> </div> <div class="col-xs-1"></div> </div> <div class="row"> <div class="col-xs-1"></div> <div class="col-xs-10"> <div> Geng Li<sup>1,</sup><sup>2,</sup><sup>3</sup>, Yingxiang Gao<sup>2*</sup>, Daiyou Xie<sup>4</sup>, Leilei Zhu<sup>4</sup>, Dongjie Shi<sup>2</sup>, Shuming Zeng<sup>5</sup>, Wei Zhan<sup>1</sup>, Jun Chen<sup>3</sup>, Honghui Shang<sup>4</sup> </div> <div> <h4 id="affiliations"><small>1 China Rare Earth Group Research Institute, Ganzhou, Jiangxi, 341000, China</small></h4> <h4 id="affiliations"><small>2 National Supercomputer Center in Tianjin, Tianjin 300457, China</small></h4> <h4 id="affiliations"><small>3 Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), College of Chemistry, Haihe Laboratory of Sustainable Chemical Transformations, Nankai University, Tianjin, 300071, China</small></h4> <h4 id="affiliations"><small>4 Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, China</small></h4> <h4 id="affiliations"><small>5 College of Physics Science and Technology, Yangzhou University, Jiangsu, 225009, China</small></h4> </div> <div class="pt-10"></div> <div> * Corresponding authors emails: downflyed@gmail.com </div> <div class="pt-10"></div> <div> <span class="doi-badge"><span class="doi-left">DOI</span><a href="https://doi.org/10.24435/materialscloud:bq-vp" class="doi-right">10.24435/materialscloud:bq-vp</a> </span> [version v2] <p> Publication date: Oct 04, 2024 </p> </div> <div class="pt-10"></div> <div> <h4 class="mc-text-primary">How to cite this record</h4> Geng Li, Yingxiang Gao, Daiyou Xie, Leilei Zhu, Dongjie Shi, Shuming Zeng, Wei Zhan, Jun Chen, Honghui Shang, <em>High-throughput computation of ab initio Raman spectra for two-dimensional materials</em>, Materials Cloud Archive <span class="font-weight-bold">2024.148</span> (2024), <a href="https://doi.org/10.24435/materialscloud:bq-vp">https://doi.org/10.24435/materialscloud:bq-vp</a> </div> <div class="pt-2"> </div> <div> <h3 class="mc-text-primary">Description</h3> <p class="pre-wrap">Raman spectra play an important role in characterizing two-dimensional materials, as they provide a direct link between the atomic structure and the spectral features. In this work, we present an automatic computational workflow for Raman spectra using all-electron density functional perturbation theory. Utilizing this workflow, we have successfully completed the Raman spectra calculation for 3504 different two-dimensional materials, with the resultant data saved in a data repository.</p> </div> <div> <h3 class="mc-text-primary">Materials Cloud sections using this data </h3> <div id='interfaces'> <p>No Explore or Discover sections associated with this archive record.</p> </div> </div> <div id='files'> <h3 class="mc-text-primary">Files</h3> <table class="table table-striped-sm"> <thead> <tr> <th class="col-sm-4">File name</th> <th class="col-sm-2">Size</th> <th class="col-sm-6">Description</th> </tr> </thead> <tbody> <tr> <td> <a href="/record/file?record_id=2379&filename=data.zip" class="word-wrap" download>data.zip </a> <div class="md5box">MD5<span class="tooltiptext">md5:b1601dd0d09f5836853745b58b4e03d4</span> </div> </td> <td>4.2 MiB</td> <td>This file contains material structure data and Raman spectroscopy data. For a more detailed introduction, please refer to README.txt.</td> </tr> <tr> <td> <a href="/record/file?record_id=2379&filename=README.txt" class="word-wrap" download>README.txt </a> <div class="md5box">MD5<span class="tooltiptext">md5:ff87126c4db35cb6d8827e72f0311b25</span> </div> </td> <td>523 Bytes</td> <td>Description of the data content in data.zip.</td> </tr> </tbody> </table> </div> <div> <h3 class="mc-text-primary">License</h3> Files and data are licensed under the terms of the following license: <a href="https://creativecommons.org/licenses/by/4.0/legalcode" target="_blank">Creative Commons Attribution 4.0 International</a>. <br> Metadata, except for email addresses, are licensed under the <a href="https://spdx.org/licenses/CC-BY-SA-4.0.html" target="_blank">Creative Commons Attribution Share-Alike 4.0 International</a> license. </div> <div> <h3 class="mc-text-primary">External references</h3> <div><strong>Journal reference</strong></div> <div class="ml-2"> G. Li, Y. Gao and D. Xie et al., Scientific Data, (2024, to be published). </div> </div> <div> <h3 class="mc-text-primary">Keywords</h3> <span class="keyword-badge">Two-dimensional material</span> <span class="keyword-badge">Raman spectra</span> <span class="keyword-badge">FHI-aims</span> </div> <div class="row"> <div class="col-xs-12"> <h3 class="mc-text-primary">Version history:</h3> <table class="table table-striped-sm"> <tbody> <tr class="row"> <td class="col-sm-12 col-md-4"> <a href="/record/2379">2024.148 (version v2)</a> [This version] </td> <td class="col-sm-12 col-md-3"> Oct 04, 2024 </td> <td class="col-sm-12 col-md-5 doi-badge"> <span class="doi-left">DOI</span><a href="https://doi.org/10.24435/materialscloud:bq-vp" class="doi-right">10.24435/materialscloud:bq-vp</a> </td> </tr> <tr class="row"> <td class="col-sm-12 col-md-4"> <a href="/record/1981">2023.177 (version v1)</a> </td> <td class="col-sm-12 col-md-3"> Nov 16, 2023 </td> <td class="col-sm-12 col-md-5 doi-badge"> <span class="doi-left">DOI</span><a href="https://doi.org/10.24435/materialscloud:9g-1r" class="doi-right">10.24435/materialscloud:9g-1r</a> </td> </tr> </tbody> </table> </div>  </div> </div> <div class="col-xs-1"></div> </div> </div> <div class="hidden-xs col-md-2 border-left-grey"> <div class="row"> <div class="col-xs-12"> <h4>Export</h4> <ul class="list-inline"> <li><a href="/records/2379/export/xd">Dublin Core</a></li> <li><a href="/records/2379/export/json">JSON</a></li> </ul> </div> </div> </div> </div> <div class="row"> <div class="hidden-sm hidden-md hidden-lg hidden-xl col-xs-1"></div> <div class="hidden-sm hidden-md hidden-lg hidden-xl col-xs-11 border-left-grey"> <div class="row"> <div class="col-xs-12"> <h4>Export</h4> <ul class="list-inline"> <li><a href="/records/2379/export/xd">Dublin Core</a></li> <li><a href="/records/2379/export/json">JSON</a></li> </ul> </div> </div> </div> </div> <div class="pt-10"></div> </div> <script type='application/ld+json'>{"@context": "https://schema.org", "@id": "https://doi.org/10.24435/materialscloud:bq-vp", "@type": "Dataset", "citation": {"@type": "ScholarlyArticle", "headline": "G. Li, Y. Gao and D. Xie et al., Scientific Data, (2024, to be published)."}, "contributor": [{"@type": "Person", "familyName": "Li", "givenName": "Geng"}, {"@type": "Person", "familyName": "Gao", "givenName": "Yingxiang"}, {"@type": "Person", "familyName": "Xie", "givenName": "Daiyou"}, {"@type": "Person", "familyName": "Zhu", "givenName": "Leilei"}, {"@type": "Person", "familyName": "Shi", "givenName": "Dongjie"}, {"@type": "Person", "familyName": "Zeng", "givenName": "Shuming"}, {"@type": "Person", "familyName": "Zhan", "givenName": "Wei"}, {"@type": "Person", "familyName": "Chen", "givenName": "Jun"}, {"@type": "Person", "familyName": "Shang", "givenName": "Honghui"}], "datePublished": "2024-10-04", "description": "Raman spectra play an important role in characterizing two-dimensional materials, as they provide a direct link between the atomic structure and the spectral features. In this work, we present an automatic computational workflow for Raman spectra using all-electron density functional perturbation theory. Utilizing this workflow, we have successfully completed the Raman spectra calculation for 3504 different two-dimensional materials, with the resultant data saved in a data repository.", "identifier": "10.24435/materialscloud:bq-vp", "name": "High-throughput computation of ab initio Raman spectra for two-dimensional materials", "publisher": "Materials Cloud", "url": "https://doi.org/10.24435/materialscloud:bq-vp"}</script> <footer class="footer"> <div class="menu-wrapper"> <div class="container pt-50"> </div> </div> </footer> <script src="/static/dist/js/manifest.542f5ef81bf10bf1ea20.js"></script> <script src="/static/dist/js/1.06385fc1e953c0551c8c.js"></script> <script src="/static/dist/js/3.f7488407095c285dd870.js"></script> <script src="/static/dist/js/4.60556ac1230f88568980.js"></script> </body> </html>

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